CID 15959093

Chembl208355

Structural Information

Molecular Formula
C21H14ClN3O3
SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H14ClN3O3/c22-15-7-5-14(6-8-15)13-20-18-3-1-2-4-19(18)21(26)24(23-20)16-9-11-17(12-10-16)25(27)28/h1-12H,13H2
InChIKey
ALONNUQLOZMYJK-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

391.07236 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07964 191.9
[M+Na]+ 414.06158 200.2
[M-H]- 390.06508 199.6
[M+NH4]+ 409.10618 200.6
[M+K]+ 430.03552 188.7
[M+H-H2O]+ 374.06962 184.7
[M+HCOO]- 436.07056 208.0
[M+CH3COO]- 450.08621 214.5
[M+Na-2H]- 412.04703 198.7
[M]+ 391.07181 193.5
[M]- 391.07291 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.